In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGL030496UA
Common NameTG(P-18:1(9Z)/13:0/16:1(7Z))
Systematic Name1-(1Z,9Z-octadecadienyl)-2-tridecanoyl-3-(7Z-hexadecenoyl)-sn-glycerol
SynonymsTG(P-47:2); TG(P-18:1_13:0_16:1)
Exact Mass
772.6945 (neutral)    Calculate m/z:
FormulaC50H92O5
CategoryGlycerolipids [GL]
Main ClassTriradylglycerols [GL03]
Sub Class1Z-alkenyldiacylglycerols [GL0304]
PubChem Compound ID (CID)-
InChIKeyQZVAUDHLIXUYJD-HLKDGHNDSA-N
InChIInChI=1S/C50H92O5/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-45-53-46-48(5
5-50(52)44-41-38-35-31-21-18-15-12-9-6-3)47-54-49(51)43-40-37-34-32-29-27-23-20-
17-14-11-8-5-2/h24-25,27,29,42,45,48H,4-23,26,28,30-41,43-44,46-47H2,1-3H3/b25-2
4-,29-27-,45-42-/t48-/m1/s1
SMILESC(OC(=O)CCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCC
CC
MS Spectra-      Predict MS/MS spectrum ([M+NH4]+)
StatusActive (generated by computational methods)